1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1H-isoindol-2-ium-2-yl)propan-1-one

C19H20NO3+ — CID 3553494

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1H-isoindol-2-ium-2-yl)propan-1-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1H-isoindol-2-ium-2-yl)propan-1-one (PubChem CID 3553494) has the molecular formula C19H20NO3+ and a molecular weight of 310.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1H-isoindol-2-ium-2-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1H-isoindol-2-ium-2-yl)propan-1-one
• PubChem CID: 3553494
• Molecular Formula: C19H20NO3+
• Molecular Weight: 310.37 g/mol
• Exact Mass: 310.14
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1H-isoindol-2-ium-2-yl)propan-1-one
• SMILES: O=C(CC[NH+]1Cc2ccccc2C1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H19NO3/c21-17(14-5-6-18-19(11-14)23-10-9-22-18)7-8-20-12-15-3-1-2-4-16(15)13-20/h1-6,11H,7-10,12-13H2/p+1
• InChIKey: WUZBYWWJJUUVDJ-UHFFFAOYSA-O
• XLogP: 1.63
• TPSA: 39.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.37
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1H-isoindol-2-ium-2-yl)propan-1-one?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1H-isoindol-2-ium-2-yl)propan-1-one (CID 3553494) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1H-isoindol-2-ium-2-yl)propan-1-one.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1H-isoindol-2-ium-2-yl)propan-1-one?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1H-isoindol-2-ium-2-yl)propan-1-one is O=C(CC[NH+]1Cc2ccccc2C1)c1ccc2c(c1)OCCO2.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1H-isoindol-2-ium-2-yl)propan-1-one?

The InChIKey is WUZBYWWJJUUVDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19NO3/c21-17(14-5-6-18-19(11-14)23-10-9-22-18)7-8-20-12-15-3-1-2-4-16(15)13-20/h1-6,11H,7-10,12-13H2/p+1.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1H-isoindol-2-ium-2-yl)propan-1-one?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1H-isoindol-2-ium-2-yl)propan-1-one has a molecular weight of 310.37 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1H-isoindol-2-ium-2-yl)propan-1-one is sourced from PubChem (CID 3553494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).